Simulación de Dinámica Molecular; Fosfatidilinositol 3-Quinasas; Aprendizaje Automático; Simulación del Acoplamiento Molecular; Fosfatidilinositol 3-Quinasas/metabolismo; Inhibidores de las Quinasa Fosfoinosítidos-3

ADMET, absorption, distribution, metabolism, excretion, and toxicity; AKT, protein kinase B; AUC, area under receiver operations characteristic curve; Badapple, bioactivity data associative promiscuity pattern learning engine; CADD, computer-aided drug design; CDRA, confirmatory dose­response assays; DMEM, Dulbecco's Modified Eagle Medium; DS3.5, discovery studio 3.5; FBS, fetal bovine serum; GPCR, G protein-coupled receptors; H-bond, hydrogen bond; Hematologic malignancies; IMDM, Iscove's Modified Dulbecco's Medium; Ionic, ionic interactions; JN-KI3; MD, molecular dynamics; MM/GBSA, molecular mechanics/generalized born surface area; Molecular dynamics simulation; NBC, naive Bayesian classifier; PAGE, polyacrylamide gel electrophoresis; PAINS, pan-assay interference compounds; PARP, poly ADP-ribose polymerase; PDB, protein data bank; PI3K, Phosphoinositide 3-kinase; PI3Kγ; PSA, primary screening assays; REOS, rapid elimination of swill; RMSD, root-mean-squared-deviation; RMSF, root-mean-squared-fluctuation; ROC, receiver operations characteristic; RTK, receptor tyrosine kinases; SD, standard deviation; SMILES, simplified molecular input line entry specification; SP, standard precision; Selective inhibitor; VS, virtual screening; Virtual screening; Water Bridge, hydrogen bonds through water molecular bridge; XP, extra precision